1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide

C24H31BrF3NO — CID 161123775

IUPAC1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide
SMILESCc1cccc(C(F)(F)F)c1OCC[N+]1(Cc2ccccc2)CCCCCCC1.[Br-]
InChIInChI=1S/C24H31F3NO.BrH/c1-20-11-10-14-22(24(25,26)27)23(20)29-18-17-28(15-8-3-2-4-9-16-28)19-21-12-6-5-7-13-21;/h5-7,10-14H,2-4,8-9,15-19H2,1H3;1H/q+1;/p-1
InChIKeyUCXFNKDWDNQORQ-UHFFFAOYSA-M
MW486.42 g/mol
LogP3.38
Rot. Bonds6

About 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide

1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide (PubChem CID 161123775) has the molecular formula C24H31BrF3NO and a molecular weight of 486.42 g/mol. Its IUPAC name is 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide
PubChem CID161123775
Molecular FormulaC24H31BrF3NO
Molecular Weight486.42 g/mol
Exact Mass485.15
IUPAC Name1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide
SMILESCc1cccc(C(F)(F)F)c1OCC[N+]1(Cc2ccccc2)CCCCCCC1.[Br-]
InChIInChI=1S/C24H31F3NO.BrH/c1-20-11-10-14-22(24(25,26)27)23(20)29-18-17-28(15-8-3-2-4-9-16-28)19-21-12-6-5-7-13-21;/h5-7,10-14H,2-4,8-9,15-19H2,1H3;1H/q+1;/p-1
InChIKeyUCXFNKDWDNQORQ-UHFFFAOYSA-M
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium
CID 159089849
4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium
CID 161144518
1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium
CID 159977735
4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium
CID 158251887
methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
CID 160771844
2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium
CID 158323371
1,1-dibenzylazepan-1-ium
CID 21458884
1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium
CID 160611315
1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium
CID 157135763
1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657
3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 122574255
1-methyl-7-(trifluoromethyl)chrysene
CID 58362219

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide?
The IUPAC name of 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide (CID 161123775) is 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide.
What is the SMILES notation for 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide?
The canonical SMILES for 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide is Cc1cccc(C(F)(F)F)c1OCC[N+]1(Cc2ccccc2)CCCCCCC1.[Br-].
What is the InChIKey of 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide?
The InChIKey is UCXFNKDWDNQORQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31F3NO.BrH/c1-20-11-10-14-22(24(25,26)27)23(20)29-18-17-28(15-8-3-2-4-9-16-28)19-21-12-6-5-7-13-21;/h5-7,10-14H,2-4,8-9,15-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide?
1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide has a molecular weight of 486.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide is sourced from PubChem (CID 161123775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).